3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
4.8850 1.4373 0.0252 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 -2.7219 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 0.3354 -0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8495 -4.5460 0.4588 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 4.5000 0.3004 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9627 -0.9074 0.3298 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3348 -0.2355 -0.7731 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 -2.5620 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 -1.7744 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9583 -1.6591 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 -3.7961 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 -0.4603 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 -0.3239 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1480 -3.2408 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 -4.8627 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1649 1.7248 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 2.5054 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 2.3301 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 1.9375 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 3.8762 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 3.7086 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 1.7785 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 1.5503 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 1.2326 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 1.0044 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8779 0.8456 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1977 0.2840 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6915 -0.6319 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2525 0.4905 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8873 -1.8192 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 -1.5458 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 -2.3703 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 -1.4462 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 -2.1759 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 -4.1286 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 -3.6118 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 0.0836 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0147 -0.6593 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7146 -0.5288 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 0.3104 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9917 -4.7962 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3393 -5.8746 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 -5.1981 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 4.5436 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4056 4.2425 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4493 2.0728 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4915 1.6736 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 1.1136 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7308 0.7266 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2636 -1.1108 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2865 1.1396 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7744 -1.2563 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1507 -2.5955 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4162 -2.2700 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 20 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
6 30 1 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
4.2 InChl
InChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)
4.3 InChlKey
LBFYQISQYCGDDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=CC=C(C=C2)C3=CN=CC(=C3N4CCC5(CCNC5=O)CC4)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
